{4-[(4-methoxyphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}methanol

• ChemBase ID: 526718
• Molecular Formular: C19H26N2O2S
• Molecular Mass: 346.48694
• Monoisotopic Mass: 346.17149908
• SMILES: n1c(sc(c1)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO)C
• Canonical SMILES: OCC1(CCN(CC1)Cc1cnc(s1)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H26N2O2S/c1-15-20-12-18(24-15)13-21-9-7-19(14-22,8-10-21)11-16-3-5-17(23-2)6-4-16/h3-6,12,22H,7-11,13-14H2,1-2H3
• InChIKey: ZYTMOFNKFYESOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(4-methoxyphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}methanol
• IUPAC Traditional name: {4-[(4-methoxyphenyl)methyl]-1-[(2-methyl-1,3-thiazol-5-yl)methyl]piperidin-4-yl}methanol
• Synonyms: {4-(4-methoxybenzyl)-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-piperidinyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.094955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.35884732
• LogD (pH = 7.4): 1.4090811
• Log P: 2.406302
• Molar Refractivity: 98.1335 cm^3
• Polarizability: 38.04404 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.4
• LOG S: -2.8
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 5